SDS FinderConcentration Calculator
Name
3,4-Dihydroxybenzoic acid
CAS
99-50-3
Synonyms
2,4-Dihydroxybenzoate
2,4-Dihydroxybenzoic acid
3,4-Dihydroxybenzoate
3,4-Dihydroxybenzoic acid
4-Carboxy-1,2-dihydroxybenzene
Protocatechuate
b-Resorcylate
b-Resorcylic acid
beta-Resorcylate
beta-Resorcylic acid
Molecular formula
C7H6O4
Average molecular weight
154.12
Monoisotopic mass of parent ion
154.0266
Verified Purity
99%
Solubility
H2O: slightly
Spectra
N/A
Chromatogram
N/A

Find the volume

mg
g/mol
mM

Find the weight

mM
g/mol
mL

Find the concentration

g/mol
mL
mg
g/mol
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3

Information

Version
5.0
Status
Detected but not Quantified
HMDB Name
Protocatechuic acid
SMILES
OC(=O)C1=CC(O)=C(O)C=C1
Description
Protocatechuic acid, also known as protocatechuate or 3,4-dihydroxybenzoate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. The enzyme protocatechuate 3,4-dioxygenase uses 3,4-dihydroxybenzoate and O2 to produce 3-carboxy-cis,cis-muconate. Protocatechuic acid is a drug. In the analogous hardening of the cockroach ootheca, the phenolic substance concerned is protocatechuic acid. Protocatechuic acid is a mild, balsamic, and phenolic tasting compound. Outside of the human body, protocatechuic acid is found, on average, in the highest concentration in a few different foods, such as garden onions, cocoa powders, and star anises and in a lower concentration in lentils, liquors, and red raspberries. Protocatechuic acid has also been detected, but not quantified in several different foods, such as cloud ear fungus, american pokeweeds, common mushrooms, fruits, and feijoa. This could make protocatechuic acid a potential biomarker for the consumption of these foods. It is also found in Allium cepa (17,540 ppm). It is a major metabolite of antioxidant polyphenols found in green tea. Similarly, PCA was reported to increase proliferation and inhibit apoptosis of neural stem cells. In vitro testing documented antioxidant and anti-inflammatory activity of PCA, while liver protection in vivo was measured by chemical markers and histological assessment.

Physical Properties

State
Solid

Experimental Properties

Property
Value
Reference
Melting Point
221 °C
Boiling Point
Water Solubility
18.2 mg/mL at 14 °C
YALKOWSKY,SH & DANNENFELSER,RM (1992)
LogP
0.86
HANSCH,C ET AL. (1995)

Biological Properties

Cellular Locations
N/A
Biospecimen Locations
Blood
Feces
Urine
Tissue Locations
Fibroblasts
Testis

Normal Concentrations

Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Detected and Quantified
0.49 +/- 0.062 uM
Adult (>18 years old)
Both
Normal
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Blood
Detected and Quantified
0.226 +/- 0.044 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.224 +/- 0.036 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.231 +/- 0.037 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.267 +/- 0.046 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.253 +/- 0.039 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.239 +/- 0.044 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.2 +/- 0.034 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
1.232 +/- 1.033 uM
Adult (>18 years old)
Male
Normal
Blood
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
5.126 +/- 3.0496 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
6.424 +/- 7.786 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
7.397 +/- 11.420 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
8.111 +/- 6.683 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Female
Normal
Feces
Detected but not Quantified
Not Specified
Not Specified
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
0.973 (0.0130-6.0148) nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 412
Urine
Detected and Quantified
0.037 +/- 0.003 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
0.048 +/- 0.008 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
0.07 +/- 0.012 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected but not Quantified
Normal
Urine
Detected and Quantified
0.229 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0.0330-1.110 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal

Abnormal Concentrations

Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Colorectal Cancer
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Colorectal cancer
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Colorectal cancer

Spectra

Type
Description
View
Predicted GC-MS
splash10-114r-2900000000-ad8c99ac8e347f2d0a02
Predicted GC-MS
splash10-05aj-4092000000-dfefa4fd6fad51de9dbc
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-0a4r-0900000000-99ac3661fc7809f28796
Predicted LC-MS/MS
splash10-0a4r-0900000000-df55ffdd340947acfac9
Predicted LC-MS/MS
splash10-0pc9-9500000000-201668ae66ab0379946f
Predicted LC-MS/MS
splash10-0a4r-0900000000-99ac3661fc7809f28796
Predicted LC-MS/MS
splash10-0a4r-0900000000-df55ffdd340947acfac9
Predicted LC-MS/MS
splash10-0pc9-9500000000-201668ae66ab0379946f
Predicted LC-MS/MS
splash10-0udi-0900000000-0595d63853a488b9c6cf
Predicted LC-MS/MS
splash10-0pb9-0900000000-d794b62eb087aaa84f94
Predicted LC-MS/MS
splash10-0a4i-9700000000-32a6fa42639cb300cdc9
Predicted LC-MS/MS
splash10-0udi-0900000000-0595d63853a488b9c6cf
Predicted LC-MS/MS
splash10-0pb9-0900000000-d794b62eb087aaa84f94
Predicted LC-MS/MS
splash10-0a4i-9700000000-32a6fa42639cb300cdc9

Pathways

Name
SMPDB / Pathwhiz
KEGG
None available